5'-O-{N-[11-(-(Naphthalen-1-yloxy)undecanoyl]sulfamoyl}adenosine

ID: ALA4785579

Chembl Id: CHEMBL4785579

PubChem CID: 162667744

Max Phase: Preclinical

Molecular Formula: C31H40N6O8S

Molecular Weight: 656.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc3ccccc23)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C31H40N6O8S/c32-29-26-30(34-19-33-29)37(20-35-26)31-28(40)27(39)24(45-31)18-44-46(41,42)36-25(38)16-7-5-3-1-2-4-6-10-17-43-23-15-11-13-21-12-8-9-14-22(21)23/h8-9,11-15,19-20,24,27-28,31,39-40H,1-7,10,16-18H2,(H,36,38)(H2,32,33,34)/t24-,27-,28-,31-/m1/s1

Standard InChI Key:  WSSQXMUCGGCMPJ-GUYMFIDCSA-N

Alternative Forms

1. Parent:

   

   ALA4785579

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 656.76

Molecular Weight (Monoisotopic): 656.2628

AlogP: 3.15

#Rotatable Bonds: 17

Polar Surface Area: 201.01

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.05

CX Basic pKa: 4.93

CX LogP: 2.34

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 0.24

References

1. Baran M,Grimes KD,Sibbald PA,Fu P,Boshoff HIM,Wilson DJ,Aldrich CC.  (2020)  Development of small-molecule inhibitors of fatty acyl-AMP and fatty acyl-CoA ligases in Mycobacterium tuberculosis.,  201  [PMID:32574901] [10.1016/j.ejmech.2020.112408]

Source

Source(1):

• Scientific Literature